3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanenitrile

C12H21N3 — CID 62111995

IUPAC3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanenitrile
SMILESCC(CC#N)N1CCCN2CCCC2C1
InChIInChI=1S/C12H21N3/c1-11(5-6-13)15-9-3-8-14-7-2-4-12(14)10-15/h11-12H,2-5,7-10H2,1H3
InChIKeyKCXUPCDTVODKBB-UHFFFAOYSA-N
MW207.32 g/mol
LogP1.46
Rot. Bonds2

About 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanenitrile

3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanenitrile (PubChem CID 62111995) has the molecular formula C12H21N3 and a molecular weight of 207.32 g/mol. Its IUPAC name is 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanenitrile.

Molecular Properties

Compound Name3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanenitrile
PubChem CID62111995
Molecular FormulaC12H21N3
Molecular Weight207.32 g/mol
Exact Mass207.17
IUPAC Name3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanenitrile
SMILESCC(CC#N)N1CCCN2CCCC2C1
InChIInChI=1S/C12H21N3/c1-11(5-6-13)15-9-3-8-14-7-2-4-12(14)10-15/h11-12H,2-5,7-10H2,1H3
InChIKeyKCXUPCDTVODKBB-UHFFFAOYSA-N
XLogP1.46
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(methylamino)piperidin-1-yl]butanenitrile
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CID 79938597
3-(3-methylsulfanylpiperidin-1-yl)butanenitrile
CID 131043304
3-(4-cyclopropylpiperazin-1-yl)butanenitrile
CID 61441190
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanoic acid
CID 63150586
3-pyrrolidin-1-ylbutanenitrile
CID 46318245
3-(3-piperazin-1-ylazetidin-1-yl)butanenitrile
CID 66196757
N-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propyl]cyclopentanamine
CID 63151841
2-(4-methylhexan-2-yl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79925697
3-(azocan-1-yl)butanenitrile
CID 60913131
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propanenitrile
CID 79931948
3-[3-(hydroxymethyl)azepan-1-yl]butanenitrile
CID 164645160

Frequently Asked Questions

What is the IUPAC name of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanenitrile?
The IUPAC name of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanenitrile (CID 62111995) is 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanenitrile.
What is the SMILES notation for 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanenitrile?
The canonical SMILES for 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanenitrile is CC(CC#N)N1CCCN2CCCC2C1.
What is the InChIKey of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanenitrile?
The InChIKey is KCXUPCDTVODKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3/c1-11(5-6-13)15-9-3-8-14-7-2-4-12(14)10-15/h11-12H,2-5,7-10H2,1H3.
What are the key properties of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanenitrile?
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanenitrile has a molecular weight of 207.32 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanenitrile is sourced from PubChem (CID 62111995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).